Application of Rough Set Theory to Prediction of Antimicrobial Activity of Bis-Quaternary Imidazolium Chlorides

被引：3

作者：

Palkowski, Lukasz ^{[1
]}

Krysinski, Jerzy ^{[1
]}

Blaszczynski, Jerzy ^{[2
]}

Slowinski, Roman ^{[2
]}

Skrzypczak, Andrzej ^{[3
]}

Blaszczak, Jan ^{[3
]}

Gospodarek, Eugenia ^{[4
]}

Wroblewska, Joanna ^{[4
]}

机构：

[1] Nicholas Copernicus Univ, Coll Med, Dept Pharmaceut Technol, PL-85089 Bydgoszcz, Poland

[2] Poznan Univ Tech, Inst Comp Sci, PL-60965 Poznan, Poland

[3] Poznan Univ Tech, Inst Chem Technol, PL-60965 Poznan, Poland

[4] Nicholas Copernicus Univ, Coll Med, Dept Microbiol, PL-85094 Bydgoszcz, Poland

来源：

FUNDAMENTA INFORMATICAE | 2014年 / 132卷 / 03期

关键词：

Structure Activity Relationship (SAR); Rough set theory; Dominance-based Rough Set Approach (DRSA); Confirmation measures; AMMONIUM; MODEL; SAR;

D O I：

10.3233/FI-2014-1046

中图分类号：

TP31 [计算机软件];

学科分类号：

081202 ; 0835 ;

摘要：

The paper investigates relationships between chemical structure, surface active properties and antibacterial activity of 70 bis-quaternary imidazolium chlorides. Chemical structure and properties of imidazolium chlorides were described by 7 condition attributes and antimicrobial properties were mapped by a decision attribute. Dominance-based Rough Set Approach (DRSA) was applied to discover a priori unknown rules exhibiting monotonicity relationships in the data, which hold in some parts of the evaluation space. Strong decision rules discovered in this way may enable creating prognostic models of new compounds with favorable antimicrobial properties. Moreover, relevance of the attributes estimated from the discovered rules allows to distinguish which of the structure and surface active properties describe compounds that have the most preferable and the least preferable antimicrobial properties.

引用

页码：315 / 330

页数：16

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